3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline

C13H9Br2FN2O2 — CID 104775794

IUPAC3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
SMILESO=[N+]([O-])c1ccc(Br)cc1CNc1ccc(F)c(Br)c1
InChIInChI=1S/C13H9Br2FN2O2/c14-9-1-4-13(18(19)20)8(5-9)7-17-10-2-3-12(16)11(15)6-10/h1-6,17H,7H2
InChIKeyRQCGNWFRZKMGCB-UHFFFAOYSA-N
MW404.03 g/mol
LogP4.87
Rot. Bonds4

About 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline

3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline (PubChem CID 104775794) has the molecular formula C13H9Br2FN2O2 and a molecular weight of 404.03 g/mol. Its IUPAC name is 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
PubChem CID104775794
Molecular FormulaC13H9Br2FN2O2
Molecular Weight404.03 g/mol
Exact Mass401.90
IUPAC Name3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
SMILESO=[N+]([O-])c1ccc(Br)cc1CNc1ccc(F)c(Br)c1
InChIInChI=1S/C13H9Br2FN2O2/c14-9-1-4-13(18(19)20)8(5-9)7-17-10-2-3-12(16)11(15)6-10/h1-6,17H,7H2
InChIKeyRQCGNWFRZKMGCB-UHFFFAOYSA-N
XLogP4.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.03
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349431
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
CID 114381370
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700878
3,4-difluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443548
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
N-[(4-bromo-2-nitrophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838325
N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline
CID 107268109
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline?
The IUPAC name of 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline (CID 104775794) is 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline is O=[N+]([O-])c1ccc(Br)cc1CNc1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline?
The InChIKey is RQCGNWFRZKMGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2FN2O2/c14-9-1-4-13(18(19)20)8(5-9)7-17-10-2-3-12(16)11(15)6-10/h1-6,17H,7H2.
What are the key properties of 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline?
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline has a molecular weight of 404.03 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 104775794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).